THE MOLECULAR BEHAVIORS OF CALIXARENES AT THE AIR-WATER INTERFACE: DENSITY FUNCTIONAL THEORY, SURFACE PRESSURE, POTENTIAL, AND EFFECTIVE DIPOLE MOMENT

This study examined the behaviors of Langmuir-Blodgett ultrathin calixarene films at air-water interface. The Langmuir trough was used to estimate surface pressure, potential, and effective dipole moment two calixarenes, namely, calix[4]arene (THC4) calix[8]arene (THC8). band gap determined using density functional theory (DFT). DFT simulation gave a 2.28 eV for THC4, confirming that THC4 an insulator. pressure isotherms THC8 yielded expected molecular behavior from gaseous solid phases. showed perpendicular parallel orientation in subphase, respectively. ∆Vmax values TCH4 THC 8 were 205 mV 141mV, respectively, their µ﬩max 0.147 D 0.088 D,